CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193809 (107131)

Formula C₁₀H₁₅NO₃

MW 197.23

InChIKey NOTFIHLGJHLYFC-KZZMUEETNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 28

Rotat_Bonds 8

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.18

logP 1.4906

PSA 66.4

MR 54.0095

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.47316

PM7_Total_Energy_ev -2503.19768

PM7_Electronic_Energy_ev -13335.91235

PM7_Dipole_Debye 3.17765

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.061

PM7_LUMO_Energy_ev 0.137

PM7_COSMO_Area_square_ang 257.59

PM7_COSMO_Volue_cubic_ang 256.66

PM7_Electron_Affinity_ev -0.137

PM7_Ionization_Energy_ev 9.061

PM7_Energy_Gap_ev 9.198

PM7_Global_Hardness_ev 4.599

PM7_Global_Softness_ev 0.21743857360295715

PM7_Chemical_Potential_ev -4.462

PM7_Electronigativity_ev 4.462

PM7_Back_Donation_Energy_ev -1.14975

PM7_Electrophilicity_ev 2.164540552293977

OPENEYE_Name 2-[[(4~{E},6~{E})-octa-4,6-dienoyl]amino]acetic acid

SMILES C(=CC)C=CCCC(=O)NCC(=O)O

Canonical_SMILES C/C=C/C=C/CCC(=O)NCC(=O)O

InChI 1/C10H15NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h2-5H,6-8H2,1H3,(H,11,12)(H,13,14)/f/h11,13H

InChI_3D 1S/C10H15NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h2-5H,6-8H2,1H3,(H,11,12)(H,13,14)/b3-2+,5-4+

AuxInfo 1/1/N:7,3,1,2,4,8,9,10,5,6,11,12,13,14/E:(13,14)/F:7,3,1,2,4,8,9,10,5,6,11,12,14,13/rA:29nCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:s1;w1;w2;;;s3;s4;s5s8;s6;s5s10;d5;d6;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s14;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-1.5,-4.3301,0;-2,-6.9282,0;0,1.7321,0;-.5,-2.5981,0;-1,-3.4641,0;-1.5,-6.0622,0;-1,-5.1962,0;-2.5,-4.3301,0;-3,-6.9282,0;-1.5,-7.7942,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,-1.7321,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-.067,-2.8481,0;-.933,-2.3481,0;-1.433,-3.2141,0;-.567,-3.7141,0;-1.933,-5.8122,0;-1.067,-6.3122,0;-.5,-5.1962,0;-1.75,-8.2272,0;

Duplicates ChEBI193809

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193809.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193809.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193809.sdf

Formula	C₁₀H₁₅NO₃
MW	197.23
InChIKey	NOTFIHLGJHLYFC-KZZMUEETNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	28
Rotat_Bonds	8
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.18
logP	1.4906
PSA	66.4
MR	54.0095
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.47316
PM7_Total_Energy_ev	-2503.19768
PM7_Electronic_Energy_ev	-13335.91235
PM7_Dipole_Debye	3.17765
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.061
PM7_LUMO_Energy_ev	0.137
PM7_COSMO_Area_square_ang	257.59
PM7_COSMO_Volue_cubic_ang	256.66
PM7_Electron_Affinity_ev	-0.137
PM7_Ionization_Energy_ev	9.061
PM7_Energy_Gap_ev	9.198
PM7_Global_Hardness_ev	4.599
PM7_Global_Softness_ev	0.21743857360295715
PM7_Chemical_Potential_ev	-4.462
PM7_Electronigativity_ev	4.462
PM7_Back_Donation_Energy_ev	-1.14975
PM7_Electrophilicity_ev	2.164540552293977
OPENEYE_Name	2-[[(4~{E},6~{E})-octa-4,6-dienoyl]amino]acetic acid
SMILES	C(=CC)C=CCCC(=O)NCC(=O)O
Canonical_SMILES	C/C=C/C=C/CCC(=O)NCC(=O)O
InChI	1/C10H15NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h2-5H,6-8H2,1H3,(H,11,12)(H,13,14)/f/h11,13H
InChI_3D	1S/C10H15NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h2-5H,6-8H2,1H3,(H,11,12)(H,13,14)/b3-2+,5-4+
AuxInfo	1/1/N:7,3,1,2,4,8,9,10,5,6,11,12,13,14/E:(13,14)/F:7,3,1,2,4,8,9,10,5,6,11,12,14,13/rA:29nCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:s1;w1;w2;;;s3;s4;s5s8;s6;s5s10;d5;d6;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s14;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-1.5,-4.3301,0;-2,-6.9282,0;0,1.7321,0;-.5,-2.5981,0;-1,-3.4641,0;-1.5,-6.0622,0;-1,-5.1962,0;-2.5,-4.3301,0;-3,-6.9282,0;-1.5,-7.7942,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,-1.7321,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-.067,-2.8481,0;-.933,-2.3481,0;-1.433,-3.2141,0;-.567,-3.7141,0;-1.933,-5.8122,0;-1.067,-6.3122,0;-.5,-5.1962,0;-1.75,-8.2272,0;
Duplicates	ChEBI193809
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193809.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193809.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193809.sdf